Approved Ligands
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Ondansetron, Serotonin 3a (5-HT3a) receptor antagonistCas#: 99614-02-5 Compound CID: 4595Formula: C18H19N3O Molecular Weight: 293.36IUPAC Name: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-oneSMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3CInChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-NInChI: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3Synonyms: BRN 3622981 | HSDB 8304 | GR38032 | GR-38032 | GR-C507/75 | Zofran | AKOS016340526 | Odansetron (common misspelling o...
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Imatinib (STI571), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2Cas#: 152459-95-5 Compound CID: 5291Formula: C29H31N7O Molecular Weight: 493.6IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-NInChI: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide | CGP-57148 | ...
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Oxybutynin, Muscarinic acetylcholine receptor M3 antagonistCas#: 5633-20-5 Compound CID: 4634Formula: C22H31NO3 Molecular Weight: 357.49IUPAC Name: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetateSMILES: CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)OInChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-NInChI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3Synonyms: (R)-4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate | Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4...
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Nilutamide, Androgen Receptor antagonistCas#: 63612-50-0 Compound CID: 4493Formula: C12H10F3N3O4 Molecular Weight: 317.22IUPAC Name: 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dioneSMILES: CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)CInChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-NInChI: InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)Synonyms: 5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)-phenyl)imidazolidine-2,4-dione | 5,5-dimethyl-3-(4-nitro-3-(trifluorometh...
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Loratadine, Histamine H1 receptor antagonistCas#: 79794-75-5 Compound CID: 3957Formula: C22H23ClN2O2 Molecular Weight: 382.88IUPAC Name: ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylateSMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-NInChI: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3Synonyms: Fristamin | Sinhistan Dy | UNII-7AJO3BO7QN | LORATADINE COMPONENT OF CLARITIN-D | MFCD00672869 | Bonalerg | LORATADIN...
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Fluoxetine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Channel blocker of CaCC;Gating inhibitor of K ir3.2;Gating inhibitor of K v3.1;Inhibitor of Plasma membrane monoamine transporter;InCas#: 54910-89-3Formula: C17H18F3NO Molecular Weight: 309.33IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amineSMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)FInChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-NInChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3Synonyms: (±)-N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine | N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propy...
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Mirtazapine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of α 2A-adrenoceptor;Antagonist of α 2B-adrenoceptor;Antagonist of α 2C-adrenoceptorCas#: 61337-67-5 Compound CID: 4205Formula: C17H19N3 Molecular Weight: 265.35IUPAC Name: 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaeneSMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4InChIKey: RONZAEMNMFQXRA-UHFFFAOYSA-NInChI: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3Synonyms: 1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c](2)benzazepine | Avanza | CCG-220556 | Mirtazapine (JAN/...
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Guanfacine, Agonist of α 2A-adrenoceptor;Agonist of α 2B-adrenoceptor;Agonist of α 2C-adrenoceptorCas#: 29110-47-2 Compound CID: 3519Formula: C9H9Cl2N3O Molecular Weight: 246.09IUPAC Name: N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamideSMILES: C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)ClInChIKey: INJOMKTZOLKMBF-UHFFFAOYSA-NInChI: InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)Synonyms: L013430 | Lopac-G-1043 | Prestwick0_000339 | C07037 | CAS_29110-47-2 | NSC-759121 | HY-17416A | N-amidino-2-(2,6-dich...
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Nilutamide, Androgen Receptor antagonistCas#: 63612-50-0 Compound CID: 4493Formula: C12H10F3N3O4 Molecular Weight: 317.22IUPAC Name: 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dioneSMILES: CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)CInChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-NInChI: InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)Synonyms: 5,5-Dimethyl-3-(4-nitro-3-(trifluoromethyl)-phenyl)imidazolidine-2,4-dione | 5,5-dimethyl-3-(4-nitro-3-(trifluorometh...
